3-fluoro-4-(2-pyrrolidin-3-ylethoxymethyl)benzonitrile

C14H17FN2O — CID 114796091

IUPAC3-fluoro-4-(2-pyrrolidin-3-ylethoxymethyl)benzonitrile
SMILESN#Cc1ccc(COCCC2CCNC2)c(F)c1
InChIInChI=1S/C14H17FN2O/c15-14-7-12(8-16)1-2-13(14)10-18-6-4-11-3-5-17-9-11/h1-2,7,11,17H,3-6,9-10H2
InChIKeyFVMULVJEOYJPKC-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.21
Rot. Bonds5

About 3-fluoro-4-(2-pyrrolidin-3-ylethoxymethyl)benzonitrile

3-fluoro-4-(2-pyrrolidin-3-ylethoxymethyl)benzonitrile (PubChem CID 114796091) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-fluoro-4-(2-pyrrolidin-3-ylethoxymethyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(2-pyrrolidin-3-ylethoxymethyl)benzonitrile
PubChem CID114796091
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name3-fluoro-4-(2-pyrrolidin-3-ylethoxymethyl)benzonitrile
SMILESN#Cc1ccc(COCCC2CCNC2)c(F)c1
InChIInChI=1S/C14H17FN2O/c15-14-7-12(8-16)1-2-13(14)10-18-6-4-11-3-5-17-9-11/h1-2,7,11,17H,3-6,9-10H2
InChIKeyFVMULVJEOYJPKC-UHFFFAOYSA-N
XLogP2.21
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-(pyrrolidin-3-yloxymethyl)benzonitrile
CID 62327906
3-fluoro-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 62372817
3-fluoro-4-(pentoxymethyl)benzonitrile
CID 43275138
2-fluoro-3-(2-piperidin-3-ylethoxymethyl)benzonitrile
CID 107118727
4-[2-[(2-fluorophenyl)methoxy]ethyl]piperidine;hydrochloride
CID 56829895
(3S)-3-[2-[(2,4-dichlorophenyl)methoxy]ethyl]piperidine
CID 86320757
4-(2-cyclopropylethoxymethyl)-3-fluoroaniline
CID 106199901
4-[(2,4-difluorophenyl)methoxymethyl]piperidine;hydrochloride
CID 56831224
4-(difluoromethoxymethyl)-3-fluorobenzonitrile
CID 163276095
3-methyl-4-(piperidin-3-ylmethoxymethyl)benzonitrile
CID 114484471
3-fluoro-4-(oxolan-3-yloxymethyl)benzonitrile
CID 63556454
3-[(2,4-difluorophenyl)methoxymethyl]piperidine;hydrochloride
CID 56831222

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-pyrrolidin-3-ylethoxymethyl)benzonitrile?
The IUPAC name of 3-fluoro-4-(2-pyrrolidin-3-ylethoxymethyl)benzonitrile (CID 114796091) is 3-fluoro-4-(2-pyrrolidin-3-ylethoxymethyl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(2-pyrrolidin-3-ylethoxymethyl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(2-pyrrolidin-3-ylethoxymethyl)benzonitrile is N#Cc1ccc(COCCC2CCNC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2-pyrrolidin-3-ylethoxymethyl)benzonitrile?
The InChIKey is FVMULVJEOYJPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c15-14-7-12(8-16)1-2-13(14)10-18-6-4-11-3-5-17-9-11/h1-2,7,11,17H,3-6,9-10H2.
What are the key properties of 3-fluoro-4-(2-pyrrolidin-3-ylethoxymethyl)benzonitrile?
3-fluoro-4-(2-pyrrolidin-3-ylethoxymethyl)benzonitrile has a molecular weight of 248.30 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-pyrrolidin-3-ylethoxymethyl)benzonitrile is sourced from PubChem (CID 114796091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).